We've built a new version of this page with an interactive 3D viewer. Try it out in beta and help us improve:

› 5edt

X-ray diffraction
2.45Å resolution

Crystal structure of Mycobacterium tuberculosis CYP121 in complex with LIG9

Released:
DOI: 10.2210/pdb5edt/pdb
Model geometry
Fit model/data
PDB entry 5edt coloured by chain, front view.
PDB entry 5edt coloured by chain, side view.
PDB entry 5edt coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
Kavanagh ME, Coyne AG, McLean KJ, James GG, Levy CW, Marino LB, de Carvalho LP, Chan DS, Hudson SA, Surade S, Leys D, Munro AW, Abell C
OpenAccess logo J Med Chem 59 3272-302 (2016)
PMID: 27002486

Function and Biology Details

Biochemical function:
Biological process:
  • not assigned
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-141269 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cytochrome P450 121 Chain: A
Molecule details ›
Chain: A
Length: 395 amino acids
Theoretical weight: 43.17 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0A515 (Residues: 2-396; Coverage: 100%)
Gene names: BQ2027_MB2299, cyp121
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

3 bound ligands:
Ligand HEM 1 x HEM
Ligand 5MK 1 x 5MK
Ligand SO4 10 x SO4
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: BRUKER AXS MICROSTAR
Spacegroup: P6522
Unit cell:
a: 77Å b: 77Å c: 263Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.19 0.187 0.243
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

12 review citations

Synthesis and Pharmacological Activities of Pyrazole Derivatives: A Review.
Karrouchi et al. (2018)
11 more

2 mentions without citation

Redox and structural properties of mixed-valence models for the active site of the [FeFe]-hydrogenase: progress and challenges.
Justice et al. (2008)
1 more